Canonical Smiles : COC1=C(C2=C(CC3C4=C2C5=C(C=C4CCN3)OCO5)C=C1)O
Inchi Key : JIFBCUOVFPCZEW-NSHDSACASA-N
IUPAC : (12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
Pubchem ID : 177134
Smiles : COC1=C(C2=C(CC3C4=C2C5=C(C=C4CCN3)OCO5)C=C1)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 311.12
Volume : 307.441
Density : 1.012
nHA : 5
nHD : 2
nRot : 1
nRing : 5
Max Ring : 19
nHet: 5
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 1
TPSA : 59.95
logS : -1.733
logP: 2.204
logD7.4 : 2.245
ABSORPTION
Caco-2 Permeability : -4.999
MDCK Permeability : 0.0000156924
Pgp-inhibitor : 0.007
Pgp-substrate : 0.597
HIA : 0.002
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.934257
VD : 1.823
BBB Penetration : 0.823
Fu : 0.0604857
METABOLISM
CYP 1A2 inhibitor : 0.776
CYP 1A2 substrate : 0.591
CYP 2C19 inhibitor : 0.35
CYP 2C19 substrate : 0.731
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.631
CYP 2D6 inhibitor : 0.636
CYP 2D6 substrate : 0.917
CYP 3A4 inhibitor : 0.392
CYP 3A4 substrate : 0.775
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MEDICINAL CHEMISTRY
QED : 0.847
SAscore : 3.331
Fsp : 0.333
MCE-18 : 85.417
NPscore : 1.993
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.653
H-HT : 0.225
DILI : 0.274
AMES Toxicity : 0.797
Rat Oral Acute Toxicity : 0.673
FDAMDD : 0.922
Skin Sensitization : 0.517
Carcinogencity : 0.411
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.837
Bioconcentration Factor : 1.504
IGC50 : 4.17
LC50FM : 5.887
LC50DM : 6.805
NR-AR : 0.006
NR-AR-LBD: 0.034
NR-AhR : 0.957
NR-Aromatase : 0.195
NR-ER : 0.225
NR-ER-LBD : 0.16
NR-PPAR-gamma : 0.04
SR-ARE : 0.679
SR-ATAD5 : 0.901
SR-HSE : 0.746
SR-MMP : 0.857
SR-p53 : 0.948
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.564
t1/2 : 0.182
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